MMsINC Database Search


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MMsINC code: MMs03076223

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C(=O)C(C)C1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3/t8-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7737 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.65475	SlogP: 2.8514	Reactive groups: 0

Topological Properties
Globularity: 0.0975345	Sterimol/B1: 2.03692	Sterimol/B2: 3.38132	Sterimol/B3: 5.27289
Sterimol/B4: 5.74352	Sterimol/L: 14.6906

Surface and Volume Properties
Accessible surface: 492.718	Positive charged surface: 297.099	Negative charged surface: 195.619	Volume: 255.625
Hydrophobic surface: 296.291	Hydrophilic surface: 196.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.